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823814-05-7 | Isoquinoline, 1,2,3,4-tetrahydro-2-(4-methoxyphenyl)-1-(1-octynyl)-
CAS No: 823814-05-7 Catalog No: AG004X1O MDL No:
Product Description
Catalog Number:
AG004X1O
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-2-(4-methoxyphenyl)-1-(1-octynyl)-
CAS Number:
823814-05-7
Molecular Formula:
C24H29NO
Molecular Weight:
347.4932
IUPAC Name:
2-(4-methoxyphenyl)-1-oct-1-ynyl-3,4-dihydro-1H-isoquinoline
InChI:
InChI=1S/C24H29NO/c1-3-4-5-6-7-8-13-24-23-12-10-9-11-20(23)18-19-25(24)21-14-16-22(26-2)17-15-21/h9-12,14-17,24H,3-7,18-19H2,1-2H3
InChI Key:
YZKJAHAYJVBWQR-UHFFFAOYSA-N
SMILES:
CCCCCCC#CC1N(CCc2c1cccc2)c1ccc(cc1)OC
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.225g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.502g/mol
Monoisotopic Mass:
347.225g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
12.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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